2-[3-(dimethylamino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione

C13H19NO3 — CID 4976851

IUPAC2-[3-(dimethylamino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCN(C)C=CC(=O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C13H19NO3/c1-13(2)7-10(16)12(11(17)8-13)9(15)5-6-14(3)4/h5-6,12H,7-8H2,1-4H3
InChIKeyLOYIAYRTSQOENC-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.21
Rot. Bonds3

About 2-[3-(dimethylamino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione

2-[3-(dimethylamino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 4976851) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[3-(dimethylamino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[3-(dimethylamino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID4976851
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[3-(dimethylamino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCN(C)C=CC(=O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C13H19NO3/c1-13(2)7-10(16)12(11(17)8-13)9(15)5-6-14(3)4/h5-6,12H,7-8H2,1-4H3
InChIKeyLOYIAYRTSQOENC-UHFFFAOYSA-N
XLogP1.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[3-(dimethylamino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione (CID 4976851) is 2-[3-(dimethylamino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[3-(dimethylamino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[3-(dimethylamino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione is CN(C)C=CC(=O)C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[3-(dimethylamino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is LOYIAYRTSQOENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2)7-10(16)12(11(17)8-13)9(15)5-6-14(3)4/h5-6,12H,7-8H2,1-4H3.
What are the key properties of 2-[3-(dimethylamino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[3-(dimethylamino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 237.30 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 4976851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).